Water molecules
A multiply substituted G-H loop from foot-and-mouth disease virus in complex with a neutralizing antibody: A role for water molecules
... (SPC) water (Berendsen et al., 1986). Water molecules outside the box or with a distance to a solute atom of less than 2n3 A/ were ...of water molecules considered in the three ...
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STRUCTURE OF SPACE CHARGE REGION AT BIPOLAR JUNCTION AND DISSOCIATION OF WATER MOLECULES IN BIPOLAR MEMBRANE MODIFIED BY CHROMIUM(III) COMPOUND
... 17. Bessmertnaia O.N., Shel’deshov N.V. Vliianie vodno-organicheskogo rastvora na el- ektrohimicheskie harakteristiki bipoliarnyh, kationo- i anionoobmennyh membran // Izvestiia Kubanskogo gosudarstvennogo universiteta. ...
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J. Braz. Chem. Soc. vol.8 número5
... Å, crystal size 0.13 x 0.13 x 0.46 mm. Nonius CAD4 diffractometer, T = 293 K. Measured reflections: 6021, with 4049 unique reflections of which 2071 had I > 2σ(I). The structure was solved by direct methods, ...
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Functional motions of Candida antarctica lipase B: a survey through open-close conformations.
... RMSD values at 5uC showed an obvious increment at 12 ns of simulation (Figure 1) with a simultaneous decrease of helical distance (Figure 4). Further investigation of the trajectories at different long-term simulations ...
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J. Braz. Chem. Soc. vol.21 número7
... diffraction analysis revealed a zigzag arrangement of Co-CN-Cu atoms and a packing space in the crystallographic framework illed with water molecules. The copper(II) centers (S=1/2) are too far apart and ...
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Eclet. Quím. vol.32 número3
... 8 water molecules (theoretical value is ...5 water molecules and is connected simultaneously with the decomposition of organic ...the molecules of water are differently bounded ...
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Mat. Res. vol.19 número4
... In order to understand the possible interactions between chemical groups from individual PA and PP molecules due to docking with the SWCNT, we have performed MM+ simulations (Table 2) in gas phase and with ...
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J. Braz. Chem. Soc. vol.13 número6
... of water can be seen: several conserved water molecules mediate the contact between the ligand and the ...such water molecules reduces binding affinity but a significant enhancement of ...
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Kyung-jin JUNG1 , Hyunah LEE2 , Sang Hyun LEE2 , Jae Cherl KIM 1,2
... with water vapor at the storage temperature (11 ...the water molecules exuded from the starch strands was trapped inside the grain ...between water and starch molecules, followed by the ...
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J. Braz. Chem. Soc. vol.28 número5
... The binding energies of the complexes help to identify inhibitor candidates for NS2B-NS3pro DENV-2, the molecular template and thirteen water molecules near the active site that were [r] ...
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Braz. J. Phys. vol.35 número4A
... of water by photons is a much more famil- iar phenomenon than by heavy ...of water fragmentation by heavy ions, from both the experimental and theoretical points of ...with water molecules ...
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Braz. J. Pharm. Sci. vol.51 número1
... FIGURE 2 – Optimized molecular structure for muscimol clusters in presence of water molecules using the solvation model density (SMD) method. The most important hydrogen bond distances are shown in figures ...
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Eclet. Quím. vol.28 número1
... actually ignored as borate buffer was used. For instance, borate could be supposed to be bonded to cations complexed with PAR, substituting water molecules or OH-, acting, or not, as bridges. How- ever the ...
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Age-ranked hydrological budgets and a travel time description of catchment hydrology
... “Backward” and “forward” are well-known concepts in the study of travel time distributions. They were first introduced by Niemi (1977), then by Cornaton and Perrochet (2006), for example, and recently refined by Benettin ...
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J. Braz. Chem. Soc. vol.10 número5
... the water molecules formed remain in pentane solution, we can calculate the ∆G* for Z-isomer formation from aldehyde and amine as ...that water molecules remain in pentane solution, and more ...
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Simple one pot preparation of chemical hydrogels from cellulose dissolved in cold LiOH/urea
... From a mechanistic point of view, the FTIR and Raman data support the hydrogel formation via a Michael addition-based process [78]. In Figure 6, a hypothetic reaction scheme of the MBA-cellulose cross-linking reaction is ...
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J. Braz. Chem. Soc. vol.18 número4
... mechanism was also investigated including two water molecules. The geometries of minima and transition states were determined by full optimization at MP2/6- 31G(d) level. This same method was used in the ...
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Eclet. Quím. vol.34 número1
... During heating the dehydration process of Cu(II)-Ln(III) compounds occurs at first and it pro- ceeds in two steps. In the first stage at ca. 318–453 K, the loss of mass estimated from TG curve, being equal to 10.20% ...
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J. Braz. Chem. Soc. vol.18 número5
... CD molecules as in the solid ...as water, may increase molecular flexibility allowing dynamical rearrangements of the structure with minimum energetic ...host water molecules, whose number and ...
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SEM, EDX and vibrational spectroscopic study of the phosphate mineral ushkovite MgFe
... the water hydroxyl stretching, bending and librational modes are identified and show the existence of different types of water molecules in the structure, namely adsorbed, weakly and strongly ...
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